N-(1-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase编号: 515369
• 分子式: C28H34N4O
• 平均质量: 442.59576
• 单一同位素质量: 442.27326173
• SMILES: c1(n(ncc1)C1CCN(C/C(=C/c2ccccc2)/C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C28H34N4O/c1-23(21-25-11-6-3-7-12-25)22-31-19-16-26(17-20-31)32-27(15-18-29-32)30-28(33)14-8-13-24-9-4-2-5-10-24/h2-7,9-12,15,18,21,26H,8,13-14,16-17,19-20,22H2,1H3,(H,30,33)/b23-21+
• InChIKey: PUAPVSICPBDIHN-XTQSDGFTSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide
• IUPAC传统名: N-(2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}pyrazol-3-yl)-4-phenylbutanamide
• 别名: N-(1-{1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.525894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1365662
• LogD (pH = 7.4): 3.8775296
• Log P: 5.0561404
• 摩尔折射率: 147.6659 cm^3
• 极化性: 52.053295 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.99
• LOG S: -7.48
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 9